2-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-ylmethylidene)-4,5,6,7-tetrafluoroindene-1,3-dione

C28H11F4NO4 — CID 171441408

IUPAC2-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-ylmethylidene)-4,5,6,7-tetrafluoroindene-1,3-dione
SMILESO=C1C(=Cc2cc3c4c(c2)Oc2ccccc2N4c2ccccc2O3)C(=O)c2c(F)c(F)c(F)c(F)c21
InChIInChI=1S/C28H11F4NO4/c29-22-20-21(23(30)25(32)24(22)31)28(35)13(27(20)34)9-12-10-18-26-19(11-12)37-17-8-4-2-6-15(17)33(26)14-5-1-3-7-16(14)36-18/h1-11H
InChIKeyGEWSNJVCLBHMPS-UHFFFAOYSA-N
MW501.39 g/mol
LogP7.39
Rot. Bonds1

About 2-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-ylmethylidene)-4,5,6,7-tetrafluoroindene-1,3-dione

2-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-ylmethylidene)-4,5,6,7-tetrafluoroindene-1,3-dione (PubChem CID 171441408) has the molecular formula C28H11F4NO4 and a molecular weight of 501.39 g/mol. Its IUPAC name is 2-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-ylmethylidene)-4,5,6,7-tetrafluoroindene-1,3-dione.

Molecular Properties

Compound Name2-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-ylmethylidene)-4,5,6,7-tetrafluoroindene-1,3-dione
PubChem CID171441408
Molecular FormulaC28H11F4NO4
Molecular Weight501.39 g/mol
Exact Mass501.06
IUPAC Name2-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-ylmethylidene)-4,5,6,7-tetrafluoroindene-1,3-dione
SMILESO=C1C(=Cc2cc3c4c(c2)Oc2ccccc2N4c2ccccc2O3)C(=O)c2c(F)c(F)c(F)c(F)c21
InChIInChI=1S/C28H11F4NO4/c29-22-20-21(23(30)25(32)24(22)31)28(35)13(27(20)34)9-12-10-18-26-19(11-12)37-17-8-4-2-6-15(17)33(26)14-5-1-3-7-16(14)36-18/h1-11H
InChIKeyGEWSNJVCLBHMPS-UHFFFAOYSA-N
XLogP7.39
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.39
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-ylmethylidene)-4,5,6,7-tetrafluoroindene-1,3-dione?
The IUPAC name of 2-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-ylmethylidene)-4,5,6,7-tetrafluoroindene-1,3-dione (CID 171441408) is 2-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-ylmethylidene)-4,5,6,7-tetrafluoroindene-1,3-dione.
What is the SMILES notation for 2-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-ylmethylidene)-4,5,6,7-tetrafluoroindene-1,3-dione?
The canonical SMILES for 2-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-ylmethylidene)-4,5,6,7-tetrafluoroindene-1,3-dione is O=C1C(=Cc2cc3c4c(c2)Oc2ccccc2N4c2ccccc2O3)C(=O)c2c(F)c(F)c(F)c(F)c21.
What is the InChIKey of 2-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-ylmethylidene)-4,5,6,7-tetrafluoroindene-1,3-dione?
The InChIKey is GEWSNJVCLBHMPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H11F4NO4/c29-22-20-21(23(30)25(32)24(22)31)28(35)13(27(20)34)9-12-10-18-26-19(11-12)37-17-8-4-2-6-15(17)33(26)14-5-1-3-7-16(14)36-18/h1-11H.
What are the key properties of 2-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-ylmethylidene)-4,5,6,7-tetrafluoroindene-1,3-dione?
2-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-ylmethylidene)-4,5,6,7-tetrafluoroindene-1,3-dione has a molecular weight of 501.39 g/mol, XLogP of 7.39, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-ylmethylidene)-4,5,6,7-tetrafluoroindene-1,3-dione is sourced from PubChem (CID 171441408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).